Re: [Ifeffit] Ifeffit Digest, Vol 64, Issue 6

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Today's Topics:

1. calculation using FEFF stop after 4 SCF interactions (valmor)

Not too much surprising looking at your FMS card: you ask for a cluster which radius is 0!

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Message: 1 Date: Tue, 10 Jun 2008 16:41:10 -0300 From: valmor Subject: [Ifeffit] calculation using FEFF stop after 4 SCF interactions To: XAFS Analysis using Ifeffit Message-ID: <6.1.1.1.1.20080610164051.08a31c48@if.sc.usp.br> Content-Type: text/plain; charset="iso-8859-1"

Dear FEFF users,

I?m trying to calculate the XANES spectra of PbZr0.65Ti0.35O3 cubic phase. I obtained the FEFF.inp file from atoms using the crystallographic data that I founded on the literature.

After starting the FEFF program (FEFF version 8.2), the calculation stopped after 4 SFC interactions and I could not identify where is the problem.

...

Could anyone help me please to solve this problem? I?m sending my FEFF.inp file in attach

...

Thank you in advance,

Regards

Valmor